4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine

C19H18N6OS — CID 19148258

About 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine

4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19148258) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

• Compound Name: 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
• PubChem CID: 19148258
• Molecular Formula: C19H18N6OS
• Molecular Weight: 378.46 g/mol
• Exact Mass: 378.13
• IUPAC Name: 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
• SMILES: COc1ccc2nc(Nc3ncnc(Nc4cccc(C)c4)c3N)sc2c1
• InChI: InChI=1S/C19H18N6OS/c1-11-4-3-5-12(8-11)23-17-16(20)18(22-10-21-17)25-19-24-14-7-6-13(26-2)9-15(14)27-19/h3-10H,20H2,1-2H3,(H2,21,22,23,24,25)
• InChIKey: BMDSJPNRVLRKQP-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 97.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.46
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine?

The IUPAC name of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine (CID 19148258) is 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine.

What is the SMILES notation for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine?

The canonical SMILES for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine is COc1ccc2nc(Nc3ncnc(Nc4cccc(C)c4)c3N)sc2c1.

What is the InChIKey of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine?

The InChIKey is BMDSJPNRVLRKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-11-4-3-5-12(8-11)23-17-16(20)18(22-10-21-17)25-19-24-14-7-6-13(26-2)9-15(14)27-19/h3-10H,20H2,1-2H3,(H2,21,22,23,24,25).

What are the key properties of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine?

4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 378.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19148258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).